QSAR and the ultimate molecular descriptor: The shape of electron density clouds

DOI10.1007/s10910-008-9428-xzbMath1187.92087OpenAlexW2069129475MaRDI QIDQ1029781

Paul G. Mezey

Publication date: 13 July 2009

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-008-9428-x

zbMATH Keywords

shapeQSARelectron densitymolecular descriptors

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (4)

Improved algorithms for symmetry analysis: structure preserving permutations ⋮ A close-up to the bond-breaking and bond-forming using information theory ⋮ Computation of the molecular shapes' similarity and diversity using USR method and general shape index ⋮ Determining symmetry changes during a chemical reaction: the case of diazene isomerization

Cites Work

• A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methods
• Macromolecular density matrices and electron densities with adjustable nuclear geometries

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